3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 32 0 1 0 0 0 0 0999 V2000
-1.0572 1.9144 -1.3450 F 0 0 0 0 0 0 0 0 0 0 0 0
5.4525 -0.4708 -0.4345 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5612 -1.6519 -0.8402 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3553 0.5593 0.1773 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8752 0.3791 0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8940 0.0436 0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0790 1.2433 -0.5965 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2868 -0.6530 0.8863 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3055 1.0755 -0.6170 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0978 -0.8207 0.8658 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9225 0.8627 1.5791 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3296 -0.1347 0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1038 -0.6401 -0.4151 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8778 -1.3304 -0.3681 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1654 0.8888 0.5425 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2619 -1.5026 -0.3858 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5494 0.7166 0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0977 -0.4791 0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6140 1.4081 -0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5205 2.0525 -1.1718 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8896 -1.3352 1.4798 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5363 -1.6279 1.4479 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8396 -0.0043 2.2439 H 1 0 0 0 0 0 0 0 0 0 0 0
3.3862 1.6981 2.0426 H 1 0 0 0 0 0 0 0 0 0 0 0
4.9823 1.1343 1.5267 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.2448 -2.1388 -0.7265 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7588 1.8265 0.9142 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6891 -2.4330 -0.7484 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2004 1.5129 0.8739 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1754 -0.6131 0.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9123 -1.2469 -0.8200 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
2 13 1 0 0 0 0
2 31 1 0 0 0 0
3 13 2 0 0 0 0
4 5 1 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
4 19 1 0 0 0 0
5 7 2 0 0 0 0
5 8 1 0 0 0 0
6 9 2 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
7 9 1 0 0 0 0
7 20 1 0 0 0 0
8 10 2 0 0 0 0
8 21 1 0 0 0 0
10 22 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
14 16 1 0 0 0 0
14 26 1 0 0 0 0
15 17 2 0 0 0 0
15 27 1 0 0 0 0
16 18 2 0 0 0 0
16 28 1 0 0 0 0
17 18 1 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
M ISO 3 23 2 24 2 25 2
4. 国际命名与标识
4.1 IUPAC Name
3,3,3-trideuterio-2-(3-fluoro-4-phenylphenyl)propanoic acid
4.2 InChl
InChI=1S/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)/i1D3
4.3 InChlKey
SYTBZMRGLBWNTM-FIBGUPNXSA-N
4.4 Canonical SMILES
CC(C1=CC(=C(C=C1)C2=CC=CC=C2)F)C(=O)O
4.5 lsomeric SMILES
[2H]C([2H])([2H])C(C1=CC(=C(C=C1)C2=CC=CC=C2)F)C(=O)O
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
